1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C23H29NO5 — CID 3522390

IUPAC1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(OC)c2)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C23H29NO5/c1-4-29-20-9-8-18(15-21(20)28-3)22(17-6-5-7-19(14-17)27-2)24-12-10-16(11-13-24)23(25)26/h5-9,14-16,22H,4,10-13H2,1-3H3,(H,25,26)
InChIKeyQRGTVQPJOWOWMM-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.99
Rot. Bonds8

About 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3522390) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3522390
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(OC)c2)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C23H29NO5/c1-4-29-20-9-8-18(15-21(20)28-3)22(17-6-5-7-19(14-17)27-2)24-12-10-16(11-13-24)23(25)26/h5-9,14-16,22H,4,10-13H2,1-3H3,(H,25,26)
InChIKeyQRGTVQPJOWOWMM-UHFFFAOYSA-N
XLogP3.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318
1-[(3-ethoxy-4-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4259060
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
1-[(3-ethoxy-4-methoxyphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 3877248
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5030410
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3522390) is 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(C(c2cccc(OC)c2)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is QRGTVQPJOWOWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-4-29-20-9-8-18(15-21(20)28-3)22(17-6-5-7-19(14-17)27-2)24-12-10-16(11-13-24)23(25)26/h5-9,14-16,22H,4,10-13H2,1-3H3,(H,25,26).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3522390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).